# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43939966-b414-4a00-a2f2-3b37a07843b5/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Cs3YO3 / C2/m (12) / materials id 755541](https://mdr.nims.go.jp/datasets/cc06a1d3-6b51-47fd-b660-bfb962cf0509) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.909896655000000, -6.317100840000000, 0.006235795000000 ] # a - [ 3.909896655000000, 6.317100840000000, 0.006235795000000 ] # b - [ -1.416609170000000, 0.000000000000000, 7.429259230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.355829030000000, 0.355829030000000, 0.646501620000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.788493130000000, 0.211506870000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.211506870000000, 0.788493130000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.737520380000000, 0.262479620000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.262479620000000, 0.737520380000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.644170970000000, 0.644170970000000, 0.353498380000000 ] mass: 132.905452 - symbol: Y # 7 coordinates: [ 0.172812590000000, 0.172812590000000, 0.153144210000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.827187410000000, 0.827187410000000, 0.846855790000000 ] mass: 88.905850 - symbol: O # 9 coordinates: [ 0.106349850000000, 0.106349850000000, 0.860954580000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.438640620000000, 0.164974900000000, 0.268695240000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.164974900000000, 0.438640620000000, 0.268695240000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.835025100000000, 0.561359380000000, 0.731304760000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.561359380000000, 0.835025100000000, 0.731304760000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.893650150000000, 0.893650150000000, 0.139045420000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.127841739871334, -0.079150232466449, 0.024376828887486 ] # a* - [ 0.127841739871334, 0.079150232466449, 0.024376828887486 ] # b* - [ -0.000214609520977, 0.000000000000000, 0.134562000225777 ] # c*unit_cell: lattice: - [ 7.819793310000000, 0.000000000000000, 0.012471590000000 ] # a - [ 0.000000000000000, 12.634201680000000, 0.000000000000000 ] # b - [ -1.416609170000000, 0.000000000000000, 7.429259230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.355829030000000, 0.000000000000000, 0.646501620000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.711506870000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.288493130000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.762479620000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.237520380000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.644170970000000, 0.000000000000000, 0.353498380000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.855829030000000, 0.500000000000000, 0.646501620000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.211506870000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.788493130000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.262479620000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.737520380000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.144170970000000, 0.500000000000000, 0.353498380000000 ] mass: 132.905452 reduced_to: 6 - symbol: Y # 13 coordinates: [ 0.172812590000000, 0.000000000000000, 0.153144210000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.827187410000000, 0.000000000000000, 0.846855790000000 ] mass: 88.905850 reduced_to: 14 - symbol: Y # 15 coordinates: [ 0.672812590000000, 0.500000000000000, 0.153144210000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.327187410000000, 0.500000000000000, 0.846855790000000 ] mass: 88.905850 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.106349850000000, 0.000000000000000, 0.860954580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.301807760000000, 0.863167140000000, 0.268695240000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.301807760000000, 0.136832860000000, 0.268695240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.698192240000000, 0.863167140000000, 0.731304760000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.698192240000000, 0.136832860000000, 0.731304760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.893650150000000, 0.000000000000000, 0.139045420000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.606349850000000, 0.500000000000000, 0.860954580000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.801807760000000, 0.363167140000000, 0.268695240000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.801807760000000, 0.636832860000000, 0.268695240000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.198192240000000, 0.363167140000000, 0.731304760000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 27 coordinates: [ 0.198192240000000, 0.636832860000000, 0.731304760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.393650150000000, 0.500000000000000, 0.139045420000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 15.639586619999999, 0.000000000000000, 0.024943180000000 ] # a - [ 0.000000000000000, 12.634201680000000, 0.000000000000000 ] # b - [ -2.833218340000000, 0.000000000000000, 14.858518460000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.177914515000000, 0.000000000000000, 0.323250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.677914515000000, 0.000000000000000, 0.323250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.177914515000000, 0.000000000000000, 0.823250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.677914515000000, 0.000000000000000, 0.823250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.711506870000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.711506870000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.711506870000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.711506870000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.288493130000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.288493130000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.288493130000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.288493130000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.762479620000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.762479620000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.762479620000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.762479620000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.237520380000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.237520380000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.237520380000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.237520380000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.322085485000000, 0.000000000000000, 0.176749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.822085485000000, 0.000000000000000, 0.176749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.322085485000000, 0.000000000000000, 0.676749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.822085485000000, 0.000000000000000, 0.676749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.427914515000000, 0.500000000000000, 0.323250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.927914515000000, 0.500000000000000, 0.323250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.427914515000000, 0.500000000000000, 0.823250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.927914515000000, 0.500000000000000, 0.823250810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.211506870000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.211506870000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.211506870000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.211506870000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.000000000000000, 0.788493130000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.500000000000000, 0.788493130000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.000000000000000, 0.788493130000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.500000000000000, 0.788493130000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.262479620000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.500000000000000, 0.262479620000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.000000000000000, 0.262479620000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.500000000000000, 0.262479620000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.000000000000000, 0.737520380000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.737520380000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.737520380000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.737520380000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.072085485000000, 0.500000000000000, 0.176749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.572085485000000, 0.500000000000000, 0.176749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.072085485000000, 0.500000000000000, 0.676749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.572085485000000, 0.500000000000000, 0.676749190000000 ] mass: 132.905452 reduced_to: 21 - symbol: Y # 49 coordinates: [ 0.086406295000000, 0.000000000000000, 0.076572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 50 coordinates: [ 0.586406295000000, 0.000000000000000, 0.076572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 51 coordinates: [ 0.086406295000000, 0.000000000000000, 0.576572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 52 coordinates: [ 0.586406295000000, 0.000000000000000, 0.576572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 53 coordinates: [ 0.413593705000000, 0.000000000000000, 0.423427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 54 coordinates: [ 0.913593705000000, 0.000000000000000, 0.423427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 55 coordinates: [ 0.413593705000000, 0.000000000000000, 0.923427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 56 coordinates: [ 0.913593705000000, 0.000000000000000, 0.923427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 57 coordinates: [ 0.336406295000000, 0.500000000000000, 0.076572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 58 coordinates: [ 0.836406295000000, 0.500000000000000, 0.076572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 59 coordinates: [ 0.336406295000000, 0.500000000000000, 0.576572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 60 coordinates: [ 0.836406295000000, 0.500000000000000, 0.576572105000000 ] mass: 88.905850 reduced_to: 49 - symbol: Y # 61 coordinates: [ 0.163593705000000, 0.500000000000000, 0.423427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 62 coordinates: [ 0.663593705000000, 0.500000000000000, 0.423427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 63 coordinates: [ 0.163593705000000, 0.500000000000000, 0.923427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: Y # 64 coordinates: [ 0.663593705000000, 0.500000000000000, 0.923427895000000 ] mass: 88.905850 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.053174925000000, 0.000000000000000, 0.430477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.553174925000000, 0.000000000000000, 0.430477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.053174925000000, 0.000000000000000, 0.930477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.553174925000000, 0.000000000000000, 0.930477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.150903880000000, 0.863167140000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.650903880000000, 0.863167140000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.150903880000000, 0.863167140000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.650903880000000, 0.863167140000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.150903880000000, 0.136832860000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.650903880000000, 0.136832860000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.150903880000000, 0.136832860000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.650903880000000, 0.136832860000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.349096120000000, 0.863167140000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.849096120000000, 0.863167140000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.349096120000000, 0.863167140000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.849096120000000, 0.863167140000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.349096120000000, 0.136832860000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.849096120000000, 0.136832860000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.349096120000000, 0.136832860000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.849096120000000, 0.136832860000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.446825075000000, 0.000000000000000, 0.069522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.946825075000000, 0.000000000000000, 0.069522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.446825075000000, 0.000000000000000, 0.569522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.946825075000000, 0.000000000000000, 0.569522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.303174925000000, 0.500000000000000, 0.430477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.803174925000000, 0.500000000000000, 0.430477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.303174925000000, 0.500000000000000, 0.930477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.803174925000000, 0.500000000000000, 0.930477290000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.400903880000000, 0.363167140000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.900903880000000, 0.363167140000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.400903880000000, 0.363167140000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.900903880000000, 0.363167140000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.400903880000000, 0.636832860000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.900903880000000, 0.636832860000000, 0.134347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.400903880000000, 0.636832860000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.900903880000000, 0.636832860000000, 0.634347620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.099096120000000, 0.363167140000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.599096120000000, 0.363167140000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.099096120000000, 0.363167140000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 104 coordinates: [ 0.599096120000000, 0.363167140000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 105 coordinates: [ 0.099096120000000, 0.636832860000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.599096120000000, 0.636832860000000, 0.365652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.099096120000000, 0.636832860000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 108 coordinates: [ 0.599096120000000, 0.636832860000000, 0.865652380000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 109 coordinates: [ 0.196825075000000, 0.500000000000000, 0.069522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.696825075000000, 0.500000000000000, 0.069522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.196825075000000, 0.500000000000000, 0.569522710000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.696825075000000, 0.500000000000000, 0.569522710000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Cs) - 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